(2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

C32H54ClN3 — CID 58457581

IUPAC(2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(C2=CCC(CN)CC2)CCC1
InChIInChI=1S/C32H54ClN3/c1-23(2)31(21-36-17-16-30(32(3,4)22-36)27-12-14-29(33)15-13-27)35-20-25-6-5-7-28(18-25)26-10-8-24(19-34)9-11-26/h10,12,18,23-25,29-31,35H,5-9,11,13-17,19-22,34H2,1-4H3/t24?,25?,29?,30-,31+/m1/s1
InChIKeyIOYDRTLAMJKHKT-QHVQQKOOSA-N
MW516.26 g/mol
LogP7.08
Rot. Bonds9

About (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

(2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (PubChem CID 58457581) has the molecular formula C32H54ClN3 and a molecular weight of 516.26 g/mol. Its IUPAC name is (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
PubChem CID58457581
Molecular FormulaC32H54ClN3
Molecular Weight516.26 g/mol
Exact Mass515.40
IUPAC Name(2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(C2=CCC(CN)CC2)CCC1
InChIInChI=1S/C32H54ClN3/c1-23(2)31(21-36-17-16-30(32(3,4)22-36)27-12-14-29(33)15-13-27)35-20-25-6-5-7-28(18-25)26-10-8-24(19-34)9-11-26/h10,12,18,23-25,29-31,35H,5-9,11,13-17,19-22,34H2,1-4H3/t24?,25?,29?,30-,31+/m1/s1
InChIKeyIOYDRTLAMJKHKT-QHVQQKOOSA-N
XLogP7.08
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.26
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine with MolForge

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Related Compounds

CID 58457404
CID 58457404
CID 58457417
CID 58457417
CID 58457552
CID 58457552
CID 58457850
CID 58457850
CID 58457881
CID 58457881
CID 58457890
CID 58457890
CID 58457894
CID 58457894
CID 58457248
CID 58457248
CID 58457259
CID 58457259
CID 58457303
CID 58457303
CID 58457308
CID 58457308
CID 58457313
CID 58457313

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (CID 58457581) is (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(C2=CCC(CN)CC2)CCC1.
What is the InChIKey of (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The InChIKey is IOYDRTLAMJKHKT-QHVQQKOOSA-N. The full InChI is InChI=1S/C32H54ClN3/c1-23(2)31(21-36-17-16-30(32(3,4)22-36)27-12-14-29(33)15-13-27)35-20-25-6-5-7-28(18-25)26-10-8-24(19-34)9-11-26/h10,12,18,23-25,29-31,35H,5-9,11,13-17,19-22,34H2,1-4H3/t24?,25?,29?,30-,31+/m1/s1.
What are the key properties of (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
(2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine has a molecular weight of 516.26 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-[4-(aminomethyl)cyclohexen-1-yl]cyclohex-2-en-1-yl]methyl]-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).