(3R)-N,N-dibenzyl-2-methylideneazepan-3-amine

C21H26N2 — CID 166571682

IUPAC(3R)-N,N-dibenzyl-2-methylideneazepan-3-amine
SMILESC=C1NCCCC[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2/c1-18-21(14-8-9-15-22-18)23(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-7,10-13,21-22H,1,8-9,14-17H2/t21-/m1/s1
InChIKeyMKORDAHIWNMCEA-OAQYLSRUSA-N
MW306.45 g/mol
LogP4.34
Rot. Bonds5

About (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine

(3R)-N,N-dibenzyl-2-methylideneazepan-3-amine (PubChem CID 166571682) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine.

Molecular Properties

Compound Name(3R)-N,N-dibenzyl-2-methylideneazepan-3-amine
PubChem CID166571682
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name(3R)-N,N-dibenzyl-2-methylideneazepan-3-amine
SMILESC=C1NCCCC[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2/c1-18-21(14-8-9-15-22-18)23(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-7,10-13,21-22H,1,8-9,14-17H2/t21-/m1/s1
InChIKeyMKORDAHIWNMCEA-OAQYLSRUSA-N
XLogP4.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine?
The IUPAC name of (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine (CID 166571682) is (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine.
What is the SMILES notation for (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine?
The canonical SMILES for (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine is C=C1NCCCC[C@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine?
The InChIKey is MKORDAHIWNMCEA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2/c1-18-21(14-8-9-15-22-18)23(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-7,10-13,21-22H,1,8-9,14-17H2/t21-/m1/s1.
What are the key properties of (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine?
(3R)-N,N-dibenzyl-2-methylideneazepan-3-amine has a molecular weight of 306.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dibenzyl-2-methylideneazepan-3-amine is sourced from PubChem (CID 166571682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).