butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate

C13H20BrN3O2 — CID 142707705

IUPACbutyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate
SMILESCCCCOC(=O)NCCNc1ccc(Br)cc1N
InChIInChI=1S/C13H20BrN3O2/c1-2-3-8-19-13(18)17-7-6-16-12-5-4-10(14)9-11(12)15/h4-5,9,16H,2-3,6-8,15H2,1H3,(H,17,18)
InChIKeyCMWRFLISDALSLH-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.97
Rot. Bonds7

About butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate

butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate (PubChem CID 142707705) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate
PubChem CID142707705
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Namebutyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate
SMILESCCCCOC(=O)NCCNc1ccc(Br)cc1N
InChIInChI=1S/C13H20BrN3O2/c1-2-3-8-19-13(18)17-7-6-16-12-5-4-10(14)9-11(12)15/h4-5,9,16H,2-3,6-8,15H2,1H3,(H,17,18)
InChIKeyCMWRFLISDALSLH-UHFFFAOYSA-N
XLogP2.97
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-dibromophenyl)carbamate
CID 56698243
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
N-(2-amino-4-bromophenyl)nonanamide
CID 65449103
4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006879
N-(2-amino-4-bromophenyl)-2-ethylhexanamide
CID 43130493
butyl N-[2-(2-oxoethoxy)ethyl]carbamate
CID 142734948
butyl 2-(2-amino-4-bromophenoxy)acetate
CID 65429791
2-(2-amino-4-bromoanilino)acetic acid
CID 62253312
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine
CID 115125520
butyl N-butylcarbamate;molecular hydrogen
CID 142164887

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate?
The IUPAC name of butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate (CID 142707705) is butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate.
What is the SMILES notation for butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate?
The canonical SMILES for butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate is CCCCOC(=O)NCCNc1ccc(Br)cc1N.
What is the InChIKey of butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate?
The InChIKey is CMWRFLISDALSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-2-3-8-19-13(18)17-7-6-16-12-5-4-10(14)9-11(12)15/h4-5,9,16H,2-3,6-8,15H2,1H3,(H,17,18).
What are the key properties of butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate?
butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate has a molecular weight of 330.23 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate is sourced from PubChem (CID 142707705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).