N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine

C44H54N4 — CID 159957108

IUPACN',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine
SMILESCC(NCCN(c1ccccc1)c1ccccc1)c1ccccc1.CN1CCCCC1CNCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2.C22H30N2/c1-19(20-11-5-2-6-12-20)23-17-18-24(21-13-7-3-8-14-21)22-15-9-4-10-16-22;1-24-17-9-8-14-21(24)18-23-16-15-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-16,19,23H,17-18H2,1H3;2-7,10-13,21-23H,8-9,14-18H2,1H3
InChIKeyOCVWHOOVVCJXAP-UHFFFAOYSA-N
MW638.94 g/mol
LogP9.46
Rot. Bonds14

About N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine

N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine (PubChem CID 159957108) has the molecular formula C44H54N4 and a molecular weight of 638.94 g/mol. Its IUPAC name is N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine.

Molecular Properties

Compound NameN',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine
PubChem CID159957108
Molecular FormulaC44H54N4
Molecular Weight638.94 g/mol
Exact Mass638.43
IUPAC NameN',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine
SMILESCC(NCCN(c1ccccc1)c1ccccc1)c1ccccc1.CN1CCCCC1CNCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2.C22H30N2/c1-19(20-11-5-2-6-12-20)23-17-18-24(21-13-7-3-8-14-21)22-15-9-4-10-16-22;1-24-17-9-8-14-21(24)18-23-16-15-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-16,19,23H,17-18H2,1H3;2-7,10-13,21-23H,8-9,14-18H2,1H3
InChIKeyOCVWHOOVVCJXAP-UHFFFAOYSA-N
XLogP9.46
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.94
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylbutan-1-amine
CID 107094689
N-[(1-methylpyrrolidin-2-yl)methyl]-2-phenylpropan-1-amine
CID 103626279
(1R)-1-(4-methylphenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81349160
N'-benzyl-N'-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1,3-diamine
CID 62654308
3,3-diphenyl-N-(1-phenylethyl)propan-1-amine
CID 69294873
(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81381366
(1R)-1-(4-fluorophenyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
CID 81347133
N-[(1-methylpiperidin-2-yl)methyl]-1-phenylhexan-1-amine
CID 63455775
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylbutan-1-amine
CID 63896874
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
CID 81373836
N'-cyclopropyl-N'-methyl-N-(1-phenylethyl)ethane-1,2-diamine
CID 62975342
(1R)-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethanamine
CID 81350574

Frequently Asked Questions

What is the IUPAC name of N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine?
The IUPAC name of N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine (CID 159957108) is N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine.
What is the SMILES notation for N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine?
The canonical SMILES for N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine is CC(NCCN(c1ccccc1)c1ccccc1)c1ccccc1.CN1CCCCC1CNCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine?
The InChIKey is OCVWHOOVVCJXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2.C22H30N2/c1-19(20-11-5-2-6-12-20)23-17-18-24(21-13-7-3-8-14-21)22-15-9-4-10-16-22;1-24-17-9-8-14-21(24)18-23-16-15-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-16,19,23H,17-18H2,1H3;2-7,10-13,21-23H,8-9,14-18H2,1H3.
What are the key properties of N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine?
N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine has a molecular weight of 638.94 g/mol, XLogP of 9.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diphenyl-N-(1-phenylethyl)ethane-1,2-diamine;N-[(1-methylpiperidin-2-yl)methyl]-3,3-diphenylpropan-1-amine is sourced from PubChem (CID 159957108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).