N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine

C14H16BrN — CID 155521864

IUPACN-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine
SMILESC#CCN(Cc1ccc(Br)cc1)CC1CC1
InChIInChI=1S/C14H16BrN/c1-2-9-16(10-12-3-4-12)11-13-5-7-14(15)8-6-13/h1,5-8,12H,3-4,9-11H2
InChIKeyUMDQYWRJNOWNDJ-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.29
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine

N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine (PubChem CID 155521864) has the molecular formula C14H16BrN and a molecular weight of 278.19 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine
PubChem CID155521864
Molecular FormulaC14H16BrN
Molecular Weight278.19 g/mol
Exact Mass277.05
IUPAC NameN-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine
SMILESC#CCN(Cc1ccc(Br)cc1)CC1CC1
InChIInChI=1S/C14H16BrN/c1-2-9-16(10-12-3-4-12)11-13-5-7-14(15)8-6-13/h1,5-8,12H,3-4,9-11H2
InChIKeyUMDQYWRJNOWNDJ-UHFFFAOYSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine (CID 155521864) is N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine is C#CCN(Cc1ccc(Br)cc1)CC1CC1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine?
The InChIKey is UMDQYWRJNOWNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN/c1-2-9-16(10-12-3-4-12)11-13-5-7-14(15)8-6-13/h1,5-8,12H,3-4,9-11H2.
What are the key properties of N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine?
N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine has a molecular weight of 278.19 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-(cyclopropylmethyl)prop-2-yn-1-amine is sourced from PubChem (CID 155521864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).