N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine

C13H14BrClN2 — CID 129361750

IUPACN-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine
SMILESC[C@@H](CCBr)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C13H14BrClN2/c1-9(4-6-14)17-12-5-7-16-13-8-10(15)2-3-11(12)13/h2-3,5,7-9H,4,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyFDDCHGZBSQSTOZ-VIFPVBQESA-N
MW313.63 g/mol
LogP4.47
Rot. Bonds4

About N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine

N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine (PubChem CID 129361750) has the molecular formula C13H14BrClN2 and a molecular weight of 313.63 g/mol. Its IUPAC name is N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine
PubChem CID129361750
Molecular FormulaC13H14BrClN2
Molecular Weight313.63 g/mol
Exact Mass312.00
IUPAC NameN-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine
SMILESC[C@@H](CCBr)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C13H14BrClN2/c1-9(4-6-14)17-12-5-7-16-13-8-10(15)2-3-11(12)13/h2-3,5,7-9H,4,6H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyFDDCHGZBSQSTOZ-VIFPVBQESA-N
XLogP4.47
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
O-[(3R)-3-[(7-chloroquinolin-4-yl)amino]butyl]hydroxylamine
CID 129361753
7-chloro-N-(1-methylsulfanylpropan-2-yl)quinolin-4-amine
CID 115637682
7-chloro-N-(4-methylsulfonylbutan-2-yl)quinolin-4-amine
CID 133365714
(2S)-2-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 11666461
7-chloro-N-[(2R)-3-methylbutan-2-yl]quinolin-4-amine
CID 28826141
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
7-chloro-N-(4-chloro-3-methylbutan-2-yl)quinolin-4-amine
CID 113484977
N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]-2-hydroxyacetamide
CID 46781267
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-(1,1,2,2,2-pentadeuterioethyl)amino]ethanol
CID 169441702
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
CID 171394724

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine (CID 129361750) is N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine is C[C@@H](CCBr)Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine?
The InChIKey is FDDCHGZBSQSTOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrClN2/c1-9(4-6-14)17-12-5-7-16-13-8-10(15)2-3-11(12)13/h2-3,5,7-9H,4,6H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine?
N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine has a molecular weight of 313.63 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 129361750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).