(2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine

C25H46N2 — CID 102052520

IUPAC(2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C25H46N2/c1-3-5-7-9-11-16-20-27(21-17-12-10-8-6-4-2)23-25(26)22-24-18-14-13-15-19-24/h13-15,18-19,25H,3-12,16-17,20-23,26H2,1-2H3/t25-/m0/s1
InChIKeyLTXWAPNAGUDCSG-VWLOTQADSA-N
MW374.66 g/mol
LogP6.58
Rot. Bonds18

About (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine

(2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine (PubChem CID 102052520) has the molecular formula C25H46N2 and a molecular weight of 374.66 g/mol. Its IUPAC name is (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine
PubChem CID102052520
Molecular FormulaC25H46N2
Molecular Weight374.66 g/mol
Exact Mass374.37
IUPAC Name(2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine
SMILESCCCCCCCCN(CCCCCCCC)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C25H46N2/c1-3-5-7-9-11-16-20-27(21-17-12-10-8-6-4-2)23-25(26)22-24-18-14-13-15-19-24/h13-15,18-19,25H,3-12,16-17,20-23,26H2,1-2H3/t25-/m0/s1
InChIKeyLTXWAPNAGUDCSG-VWLOTQADSA-N
XLogP6.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11508874
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N-octyl-N-(5-phenylpentyl)octan-1-amine
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CID 174264549
(2S)-2-amino-3-(dihexylamino)-1,1-diphenylpropan-1-ol
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N-benzyl-N-propylhexan-1-amine
CID 123983090
N'-benzyl-N'-hexadecylethane-1,2-diamine
CID 22067437
2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine
CID 139484362
N-ethyl-N-(2-phenylethyl)heptan-1-amine
CID 59678043
2-amino-3-phenylpropan-1-ol;butan-1-ol
CID 174635361
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine (CID 102052520) is (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine is CCCCCCCCN(CCCCCCCC)C[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine?
The InChIKey is LTXWAPNAGUDCSG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H46N2/c1-3-5-7-9-11-16-20-27(21-17-12-10-8-6-4-2)23-25(26)22-24-18-14-13-15-19-24/h13-15,18-19,25H,3-12,16-17,20-23,26H2,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine?
(2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine has a molecular weight of 374.66 g/mol, XLogP of 6.58, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N,1-N-dioctyl-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 102052520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).