(3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine

C28H33ClN2 — CID 10741425

IUPAC(3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine
SMILESCC(C)C[C@@H](/C(CCl)=N/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33ClN2/c1-23(2)18-28(27(19-29)30-20-24-12-6-3-7-13-24)31(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h3-17,23,28H,18-22H2,1-2H3/b30-27+/t28-/m0/s1
InChIKeyIJANQZXIDRKFPP-KRMIOCCOSA-N
MW433.04 g/mol
LogP6.98
Rot. Bonds11

About (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine

(3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine (PubChem CID 10741425) has the molecular formula C28H33ClN2 and a molecular weight of 433.04 g/mol. Its IUPAC name is (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine.

Molecular Properties

Compound Name(3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine
PubChem CID10741425
Molecular FormulaC28H33ClN2
Molecular Weight433.04 g/mol
Exact Mass432.23
IUPAC Name(3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine
SMILESCC(C)C[C@@H](/C(CCl)=N/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33ClN2/c1-23(2)18-28(27(19-29)30-20-24-12-6-3-7-13-24)31(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h3-17,23,28H,18-22H2,1-2H3/b30-27+/t28-/m0/s1
InChIKeyIJANQZXIDRKFPP-KRMIOCCOSA-N
XLogP6.98
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.04
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-4-(1-phenylethylimino)piperidine
CID 15402476
(S)-N-(1-benzylpiperidin-4-ylidene)-1-phenylethanamine
CID 15402477
beta-Chloro-N,N-dibenzylphenethylamine
CID 410163
(2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine
CID 11409830
(2S)-N,N-dibenzyl-1-benzyliminopropan-2-amine
CID 14791975
(2S)-N,N-dibenzyl-1-benzylimino-3-methylbutan-2-amine
CID 14791978
(2S)-N,N-dibenzyl-1-benzylimino-4-methylpentan-2-amine
CID 14791980
N-(1-benzyl-2,5-dimethyl-4-piperidylidene)benzylamine
CID 15141604
N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine
CID 85206998
1-phenylethyl-[(1R)-1-phenylethyl]-[2-[1-phenylethyl-[(1R)-1-phenylethyl]amino]cyclopropylidene]azanium
CID 90994137
(S)-N,N-dibenzyl-7-chloro-3-methylheptan-1-amine
CID 92136093
1-Benzyl-3-(3-chloropropyl)-4-(1-phenylethylimino)-piperidine
CID 129739015

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine?
The IUPAC name of (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine (CID 10741425) is (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine.
What is the SMILES notation for (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine?
The canonical SMILES for (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine is CC(C)C[C@@H](/C(CCl)=N/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine?
The InChIKey is IJANQZXIDRKFPP-KRMIOCCOSA-N. The full InChI is InChI=1S/C28H33ClN2/c1-23(2)18-28(27(19-29)30-20-24-12-6-3-7-13-24)31(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26/h3-17,23,28H,18-22H2,1-2H3/b30-27+/t28-/m0/s1.
What are the key properties of (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine?
(3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine has a molecular weight of 433.04 g/mol, XLogP of 6.98, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dibenzyl-2-benzylimino-1-chloro-5-methylhexan-3-amine is sourced from PubChem (CID 10741425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).