2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine

C18H36FN3 — CID 123415488

IUPAC2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine
SMILESCCC(CN)NCC1(C)CCCNC1C1CCC(F)C(C)C1
InChIInChI=1S/C18H36FN3/c1-4-15(11-20)22-12-18(3)8-5-9-21-17(18)14-6-7-16(19)13(2)10-14/h13-17,21-22H,4-12,20H2,1-3H3
InChIKeyCEHCQHXVPNPQRS-UHFFFAOYSA-N
MW313.50 g/mol
LogP2.85
Rot. Bonds6

About 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine

2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine (PubChem CID 123415488) has the molecular formula C18H36FN3 and a molecular weight of 313.50 g/mol. Its IUPAC name is 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine
PubChem CID123415488
Molecular FormulaC18H36FN3
Molecular Weight313.50 g/mol
Exact Mass313.29
IUPAC Name2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine
SMILESCCC(CN)NCC1(C)CCCNC1C1CCC(F)C(C)C1
InChIInChI=1S/C18H36FN3/c1-4-15(11-20)22-12-18(3)8-5-9-21-17(18)14-6-7-16(19)13(2)10-14/h13-17,21-22H,4-12,20H2,1-3H3
InChIKeyCEHCQHXVPNPQRS-UHFFFAOYSA-N
XLogP2.85
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine?
The IUPAC name of 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine (CID 123415488) is 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine.
What is the SMILES notation for 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine?
The canonical SMILES for 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine is CCC(CN)NCC1(C)CCCNC1C1CCC(F)C(C)C1.
What is the InChIKey of 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine?
The InChIKey is CEHCQHXVPNPQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36FN3/c1-4-15(11-20)22-12-18(3)8-5-9-21-17(18)14-6-7-16(19)13(2)10-14/h13-17,21-22H,4-12,20H2,1-3H3.
What are the key properties of 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine?
2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine has a molecular weight of 313.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-(4-fluoro-3-methylcyclohexyl)-3-methylpiperidin-3-yl]methyl]butane-1,2-diamine is sourced from PubChem (CID 123415488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).