(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine

C16H27BrN4 — CID 78930470

IUPAC(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(N2CCN(CCN(C)C)CC2)c(Br)c1
InChIInChI=1S/C16H27BrN4/c1-13(18)14-4-5-16(15(17)12-14)21-10-8-20(9-11-21)7-6-19(2)3/h4-5,12-13H,6-11,18H2,1-3H3/t13-/m1/s1
InChIKeySMJJCEOAYNAQKI-CYBMUJFWSA-N
MW355.32 g/mol
LogP2.15
Rot. Bonds5

About (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine

(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine (PubChem CID 78930470) has the molecular formula C16H27BrN4 and a molecular weight of 355.32 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine
PubChem CID78930470
Molecular FormulaC16H27BrN4
Molecular Weight355.32 g/mol
Exact Mass354.14
IUPAC Name(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(N2CCN(CCN(C)C)CC2)c(Br)c1
InChIInChI=1S/C16H27BrN4/c1-13(18)14-4-5-16(15(17)12-14)21-10-8-20(9-11-21)7-6-19(2)3/h4-5,12-13H,6-11,18H2,1-3H3/t13-/m1/s1
InChIKeySMJJCEOAYNAQKI-CYBMUJFWSA-N
XLogP2.15
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 62911018
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
1-(3-bromo-4-morpholin-4-ylphenyl)ethanamine
CID 62908814
1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone
CID 62907807
(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol
CID 63371719
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
CID 114410367
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
(1S)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanamine
CID 78992773
(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 104937425
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973068
1-(2-bromo-4-propan-2-ylphenyl)-4-methylpiperazine
CID 177267387

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine (CID 78930470) is (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine is C[C@@H](N)c1ccc(N2CCN(CCN(C)C)CC2)c(Br)c1.
What is the InChIKey of (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine?
The InChIKey is SMJJCEOAYNAQKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27BrN4/c1-13(18)14-4-5-16(15(17)12-14)21-10-8-20(9-11-21)7-6-19(2)3/h4-5,12-13H,6-11,18H2,1-3H3/t13-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine?
(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine has a molecular weight of 355.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine is sourced from PubChem (CID 78930470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).