N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine

C52H58BrN3 — CID 159505381

IUPACN-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine
SMILESBrCc1ccccc1.NCCc1ccccc1.c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C22H23N.C15H17N.C8H11N.C7H7Br/c1-4-10-20(11-5-1)16-17-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;9-7-6-8-4-2-1-3-5-8;8-6-7-4-2-1-3-5-7/h1-15H,16-19H2;1-10,16H,11-13H2;1-5H,6-7,9H2;1-5H,6H2
InChIKeyLZXMUXYSVHPVQQ-UHFFFAOYSA-N
MW804.96 g/mol
LogP11.72
Rot. Bonds15

About N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine

N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine (PubChem CID 159505381) has the molecular formula C52H58BrN3 and a molecular weight of 804.96 g/mol. Its IUPAC name is N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine.

Molecular Properties

Compound NameN-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine
PubChem CID159505381
Molecular FormulaC52H58BrN3
Molecular Weight804.96 g/mol
Exact Mass803.38
IUPAC NameN-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine
SMILESBrCc1ccccc1.NCCc1ccccc1.c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CCNCc2ccccc2)cc1
InChIInChI=1S/C22H23N.C15H17N.C8H11N.C7H7Br/c1-4-10-20(11-5-1)16-17-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;9-7-6-8-4-2-1-3-5-8;8-6-7-4-2-1-3-5-7/h1-15H,16-19H2;1-10,16H,11-13H2;1-5H,6-7,9H2;1-5H,6H2
InChIKeyLZXMUXYSVHPVQQ-UHFFFAOYSA-N
XLogP11.72
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 69031173
N'-[2-[2-(dibenzylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 138740161
N-[[4-[[bis(2-phenylethyl)amino]methyl]phenyl]methyl]-2-phenyl-N-(2-phenylethyl)ethanamine
CID 59482591
N-benzyl-N-[(4-chlorophenyl)methyl]-2-phenylethanamine
CID 4651725
N,N',N'-tris(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 54603767
N-benzylprop-2-en-1-amine;2-phenylethanamine
CID 70268529
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
N-benzyl-N-[[3-[(dibenzylamino)methyl]phenyl]methyl]-2-phenylethanamine
CID 163873740
N-benzyl-2-phenylethanamine;isothiocyanic acid
CID 87452788
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine?
The IUPAC name of N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine (CID 159505381) is N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine.
What is the SMILES notation for N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine?
The canonical SMILES for N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine is BrCc1ccccc1.NCCc1ccccc1.c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CCNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine?
The InChIKey is LZXMUXYSVHPVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N.C15H17N.C8H11N.C7H7Br/c1-4-10-20(11-5-1)16-17-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;9-7-6-8-4-2-1-3-5-8;8-6-7-4-2-1-3-5-7/h1-15H,16-19H2;1-10,16H,11-13H2;1-5H,6-7,9H2;1-5H,6H2.
What are the key properties of N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine?
N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine has a molecular weight of 804.96 g/mol, XLogP of 11.72, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-phenylethanamine;bromomethylbenzene;N,N-dibenzyl-2-phenylethanamine;2-phenylethanamine is sourced from PubChem (CID 159505381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).