(2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine

C14H21BrN2 — CID 112736504

IUPAC(2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine
SMILESCN(Cc1ccc(Br)cc1)C[C@@H](N)CC1CC1
InChIInChI=1S/C14H21BrN2/c1-17(10-14(16)8-11-2-3-11)9-12-4-6-13(15)7-5-12/h4-7,11,14H,2-3,8-10,16H2,1H3/t14-/m0/s1
InChIKeyPKKSJSQFFZGOGD-AWEZNQCLSA-N
MW297.24 g/mol
LogP3.01
Rot. Bonds6

About (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine

(2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine (PubChem CID 112736504) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine
PubChem CID112736504
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name(2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine
SMILESCN(Cc1ccc(Br)cc1)C[C@@H](N)CC1CC1
InChIInChI=1S/C14H21BrN2/c1-17(10-14(16)8-11-2-3-11)9-12-4-6-13(15)7-5-12/h4-7,11,14H,2-3,8-10,16H2,1H3/t14-/m0/s1
InChIKeyPKKSJSQFFZGOGD-AWEZNQCLSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine (CID 112736504) is (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine is CN(Cc1ccc(Br)cc1)C[C@@H](N)CC1CC1.
What is the InChIKey of (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine?
The InChIKey is PKKSJSQFFZGOGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-17(10-14(16)8-11-2-3-11)9-12-4-6-13(15)7-5-12/h4-7,11,14H,2-3,8-10,16H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine?
(2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine has a molecular weight of 297.24 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(4-bromophenyl)methyl]-3-cyclopropyl-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 112736504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).