2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride

C10H13Br2ClN2 — CID 171219014

IUPAC2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride
SMILESCl.Nc1c(Br)cc(Br)cc1[C@@H](N)C1CC1
InChIInChI=1S/C10H12Br2N2.ClH/c11-6-3-7(9(13)5-1-2-5)10(14)8(12)4-6;/h3-5,9H,1-2,13-14H2;1H/t9-;/m0./s1
InChIKeyPAKDNHGXEFZMPA-FVGYRXGTSA-N
MW356.49 g/mol
LogP3.63
Rot. Bonds2

About 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride

2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride (PubChem CID 171219014) has the molecular formula C10H13Br2ClN2 and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride
PubChem CID171219014
Molecular FormulaC10H13Br2ClN2
Molecular Weight356.49 g/mol
Exact Mass353.91
IUPAC Name2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride
SMILESCl.Nc1c(Br)cc(Br)cc1[C@@H](N)C1CC1
InChIInChI=1S/C10H12Br2N2.ClH/c11-6-3-7(9(13)5-1-2-5)10(14)8(12)4-6;/h3-5,9H,1-2,13-14H2;1H/t9-;/m0./s1
InChIKeyPAKDNHGXEFZMPA-FVGYRXGTSA-N
XLogP3.63
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171253387
2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride
CID 171312845
(5-bromo-2-fluorophenyl)-cyclopropylmethanamine;hydrochloride
CID 155487191
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-dibromoaniline
CID 131035663
2-[(R)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol
CID 130715689
2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
(S)-(4-bromo-2,6-difluorophenyl)-cyclopropylmethanamine;hydrochloride
CID 171226288
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine;hydrochloride
CID 171199463
4-[(S)-amino(cyclopropyl)methyl]-2-bromo-6-fluoroaniline
CID 130691425

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride (CID 171219014) is 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride is Cl.Nc1c(Br)cc(Br)cc1[C@@H](N)C1CC1.
What is the InChIKey of 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride?
The InChIKey is PAKDNHGXEFZMPA-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12Br2N2.ClH/c11-6-3-7(9(13)5-1-2-5)10(14)8(12)4-6;/h3-5,9H,1-2,13-14H2;1H/t9-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride?
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride has a molecular weight of 356.49 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromoaniline;hydrochloride is sourced from PubChem (CID 171219014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).