butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate

C18H24N4O2 — CID 174727415

IUPACbutyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(Nc2cccc(CN)c2N)cc1
InChIInChI=1S/C18H24N4O2/c1-2-3-11-24-18(23)22-15-9-7-14(8-10-15)21-16-6-4-5-13(12-19)17(16)20/h4-10,21H,2-3,11-12,19-20H2,1H3,(H,22,23)
InChIKeyQFXXBPMNZSOJOS-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.82
Rot. Bonds7

About butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate

butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate (PubChem CID 174727415) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate
PubChem CID174727415
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Namebutyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(Nc2cccc(CN)c2N)cc1
InChIInChI=1S/C18H24N4O2/c1-2-3-11-24-18(23)22-15-9-7-14(8-10-15)21-16-6-4-5-13(12-19)17(16)20/h4-10,21H,2-3,11-12,19-20H2,1H3,(H,22,23)
InChIKeyQFXXBPMNZSOJOS-UHFFFAOYSA-N
XLogP3.82
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 141353878
butyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745026
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
dodecyl N-phenylcarbamate
CID 521818
2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692
2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate?
The IUPAC name of butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate (CID 174727415) is butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate.
What is the SMILES notation for butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate?
The canonical SMILES for butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate is CCCCOC(=O)Nc1ccc(Nc2cccc(CN)c2N)cc1.
What is the InChIKey of butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate?
The InChIKey is QFXXBPMNZSOJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-3-11-24-18(23)22-15-9-7-14(8-10-15)21-16-6-4-5-13(12-19)17(16)20/h4-10,21H,2-3,11-12,19-20H2,1H3,(H,22,23).
What are the key properties of butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate?
butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate has a molecular weight of 328.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[2-amino-3-(aminomethyl)anilino]phenyl]carbamate is sourced from PubChem (CID 174727415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).