cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine

C18H35N3 — CID 97323363

IUPACcis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine
SMILESCC(C)=CCN1CCC(N[C@H]2CCC[C@@H](N(C)C)C2)CC1
InChIInChI=1S/C18H35N3/c1-15(2)8-11-21-12-9-16(10-13-21)19-17-6-5-7-18(14-17)20(3)4/h8,16-19H,5-7,9-14H2,1-4H3/t17-,18+/m0/s1
InChIKeyOHKPOXLHGKWAGQ-ZWKOTPCHSA-N
MW293.50 g/mol
LogP2.88
Rot. Bonds5

About cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine

cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 97323363) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine
PubChem CID97323363
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Namecis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine
SMILESCC(C)=CCN1CCC(N[C@H]2CCC[C@@H](N(C)C)C2)CC1
InChIInChI=1S/C18H35N3/c1-15(2)8-11-21-12-9-16(10-13-21)19-17-6-5-7-18(14-17)20(3)4/h8,16-19H,5-7,9-14H2,1-4H3/t17-,18+/m0/s1
InChIKeyOHKPOXLHGKWAGQ-ZWKOTPCHSA-N
XLogP2.88
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine (CID 97323363) is cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine is CC(C)=CCN1CCC(N[C@H]2CCC[C@@H](N(C)C)C2)CC1.
What is the InChIKey of cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is OHKPOXLHGKWAGQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H35N3/c1-15(2)8-11-21-12-9-16(10-13-21)19-17-6-5-7-18(14-17)20(3)4/h8,16-19H,5-7,9-14H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine?
cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 293.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N,1-N-dimethyl-3-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 97323363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).