N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine

C25H29N3O2S — CID 142934474

IUPACN-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine
SMILESCSc1ccc(CN(CCCc2ccc([N+](=O)[O-])cc2)Cc2ccc(CN)cc2)cc1
InChIInChI=1S/C25H29N3O2S/c1-31-25-14-10-23(11-15-25)19-27(18-22-6-4-21(17-26)5-7-22)16-2-3-20-8-12-24(13-9-20)28(29)30/h4-15H,2-3,16-19,26H2,1H3
InChIKeyBURNJPCSYMBCHS-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.41
Rot. Bonds11

About N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine

N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine (PubChem CID 142934474) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine
PubChem CID142934474
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine
SMILESCSc1ccc(CN(CCCc2ccc([N+](=O)[O-])cc2)Cc2ccc(CN)cc2)cc1
InChIInChI=1S/C25H29N3O2S/c1-31-25-14-10-23(11-15-25)19-27(18-22-6-4-21(17-26)5-7-22)16-2-3-20-8-12-24(13-9-20)28(29)30/h4-15H,2-3,16-19,26H2,1H3
InChIKeyBURNJPCSYMBCHS-UHFFFAOYSA-N
XLogP5.41
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 23881077
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
1-N-(2-aminoethyl)-1-N-[(4-nitrophenyl)methyl]propane-1,2-diamine
CID 19793965
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol
CID 162304211
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26619338
4-(4-methylsulfanylphenyl)butan-1-amine
CID 10559771

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine (CID 142934474) is N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine is CSc1ccc(CN(CCCc2ccc([N+](=O)[O-])cc2)Cc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine?
The InChIKey is BURNJPCSYMBCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-31-25-14-10-23(11-15-25)19-27(18-22-6-4-21(17-26)5-7-22)16-2-3-20-8-12-24(13-9-20)28(29)30/h4-15H,2-3,16-19,26H2,1H3.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine?
N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine has a molecular weight of 435.59 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)propan-1-amine is sourced from PubChem (CID 142934474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).