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

C18H31N3 — CID 83960955

IUPAC3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine
SMILESCC1CCCN(Cc2ccc(NCC(N)C(C)C)cc2)C1
InChIInChI=1S/C18H31N3/c1-14(2)18(19)11-20-17-8-6-16(7-9-17)13-21-10-4-5-15(3)12-21/h6-9,14-15,18,20H,4-5,10-13,19H2,1-3H3
InChIKeyWVIRBXCHMBNGKX-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.31
Rot. Bonds6

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

3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine (PubChem CID 83960955) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine
PubChem CID83960955
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine
SMILESCC1CCCN(Cc2ccc(NCC(N)C(C)C)cc2)C1
InChIInChI=1S/C18H31N3/c1-14(2)18(19)11-20-17-8-6-16(7-9-17)13-21-10-4-5-15(3)12-21/h6-9,14-15,18,20H,4-5,10-13,19H2,1-3H3
InChIKeyWVIRBXCHMBNGKX-UHFFFAOYSA-N
XLogP3.31
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine?
The IUPAC name of 3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine (CID 83960955) is 3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine.
What is the SMILES notation for 3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine?
The canonical SMILES for 3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine is CC1CCCN(Cc2ccc(NCC(N)C(C)C)cc2)C1.
What is the InChIKey of 3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine?
The InChIKey is WVIRBXCHMBNGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-14(2)18(19)11-20-17-8-6-16(7-9-17)13-21-10-4-5-15(3)12-21/h6-9,14-15,18,20H,4-5,10-13,19H2,1-3H3.
What are the key properties of 3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine?
3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine has a molecular weight of 289.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine is sourced from PubChem (CID 83960955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).