N-(2-bromoethyl)prop-2-yn-1-amine

C5H8BrN — CID 134828294

IUPACN-(2-bromoethyl)prop-2-yn-1-amine
SMILESC#CCNCCBr
InChIInChI=1S/C5H8BrN/c1-2-4-7-5-3-6/h1,7H,3-5H2
InChIKeyVILBKZLBVZPDSI-UHFFFAOYSA-N
MW162.03 g/mol
LogP0.60
Rot. Bonds3

About N-(2-bromoethyl)prop-2-yn-1-amine

N-(2-bromoethyl)prop-2-yn-1-amine (PubChem CID 134828294) has the molecular formula C5H8BrN and a molecular weight of 162.03 g/mol. Its IUPAC name is N-(2-bromoethyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)prop-2-yn-1-amine
PubChem CID134828294
Molecular FormulaC5H8BrN
Molecular Weight162.03 g/mol
Exact Mass160.98
IUPAC NameN-(2-bromoethyl)prop-2-yn-1-amine
SMILESC#CCNCCBr
InChIInChI=1S/C5H8BrN/c1-2-4-7-5-3-6/h1,7H,3-5H2
InChIKeyVILBKZLBVZPDSI-UHFFFAOYSA-N
XLogP0.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.03
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-prop-2-ynylpropan-1-amine
CID 81106793
3-iodo-N-prop-2-ynylbutan-1-amine
CID 140987161
4-(prop-2-ynylamino)butan-2-ol
CID 64911944
N',N'-bis(2-methoxyethyl)-N-prop-2-ynylethane-1,2-diamine
CID 62560104
N'-(cyclopropylmethyl)-N-prop-2-ynylethane-1,2-diamine
CID 79271656
3-(prop-2-ynylamino)propanamide
CID 43090029
N-methyl-2-(prop-2-ynylamino)ethanesulfonamide
CID 106333937
5-(prop-2-ynylamino)pentan-2-ol
CID 106122641
N'-[2-(dimethylamino)ethyl]-N'-methyl-N-prop-2-ynylethane-1,2-diamine
CID 63726172
(2S)-4-(prop-2-ynylamino)butane-1,2-diol
CID 170451741
N-(2-bromoethyl)-N',N'-dipropylethane-1,2-diamine
CID 46738413
methyl N-[2-(prop-2-ynylamino)ethyl]carbamate
CID 89315240

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)prop-2-yn-1-amine?
The IUPAC name of N-(2-bromoethyl)prop-2-yn-1-amine (CID 134828294) is N-(2-bromoethyl)prop-2-yn-1-amine.
What is the SMILES notation for N-(2-bromoethyl)prop-2-yn-1-amine?
The canonical SMILES for N-(2-bromoethyl)prop-2-yn-1-amine is C#CCNCCBr.
What is the InChIKey of N-(2-bromoethyl)prop-2-yn-1-amine?
The InChIKey is VILBKZLBVZPDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN/c1-2-4-7-5-3-6/h1,7H,3-5H2.
What are the key properties of N-(2-bromoethyl)prop-2-yn-1-amine?
N-(2-bromoethyl)prop-2-yn-1-amine has a molecular weight of 162.03 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)prop-2-yn-1-amine is sourced from PubChem (CID 134828294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).