3-iodo-N-prop-2-ynylbutan-1-amine

C7H12IN — CID 140987161

IUPAC3-iodo-N-prop-2-ynylbutan-1-amine
SMILESC#CCNCCC(C)I
InChIInChI=1S/C7H12IN/c1-3-5-9-6-4-7(2)8/h1,7,9H,4-6H2,2H3
InChIKeyIELASAAWJARHER-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.42
Rot. Bonds4

About 3-iodo-N-prop-2-ynylbutan-1-amine

3-iodo-N-prop-2-ynylbutan-1-amine (PubChem CID 140987161) has the molecular formula C7H12IN and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-iodo-N-prop-2-ynylbutan-1-amine.

Molecular Properties

Compound Name3-iodo-N-prop-2-ynylbutan-1-amine
PubChem CID140987161
Molecular FormulaC7H12IN
Molecular Weight237.08 g/mol
Exact Mass237.00
IUPAC Name3-iodo-N-prop-2-ynylbutan-1-amine
SMILESC#CCNCCC(C)I
InChIInChI=1S/C7H12IN/c1-3-5-9-6-4-7(2)8/h1,7,9H,4-6H2,2H3
InChIKeyIELASAAWJARHER-UHFFFAOYSA-N
XLogP1.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.42
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(prop-2-ynylamino)butan-2-ol
CID 64911944
5-(prop-2-ynylamino)pentan-2-ol
CID 106122641
(2S)-4-(prop-2-ynylamino)butane-1,2-diol
CID 170451741
3,3-diethoxy-N-prop-2-ynylpropan-1-amine
CID 81093552
N-(2-bromoethyl)prop-2-yn-1-amine
CID 134828294
N'-butan-2-yl-N'-methyl-N-prop-2-ynylethane-1,2-diamine
CID 62560907
2,3-dimethyl-N-prop-2-ynylbutan-1-amine
CID 64568255
3-fluoro-N-prop-2-ynylpropan-1-amine
CID 81106793
N'-butan-2-yl-N'-ethyl-N-prop-2-ynylethane-1,2-diamine
CID 62560910
4-iodo-N-(2-methylpropyl)pentan-1-amine
CID 155459836
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
N'-(cyclopropylmethyl)-N-prop-2-ynylethane-1,2-diamine
CID 79271656

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-prop-2-ynylbutan-1-amine?
The IUPAC name of 3-iodo-N-prop-2-ynylbutan-1-amine (CID 140987161) is 3-iodo-N-prop-2-ynylbutan-1-amine.
What is the SMILES notation for 3-iodo-N-prop-2-ynylbutan-1-amine?
The canonical SMILES for 3-iodo-N-prop-2-ynylbutan-1-amine is C#CCNCCC(C)I.
What is the InChIKey of 3-iodo-N-prop-2-ynylbutan-1-amine?
The InChIKey is IELASAAWJARHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12IN/c1-3-5-9-6-4-7(2)8/h1,7,9H,4-6H2,2H3.
What are the key properties of 3-iodo-N-prop-2-ynylbutan-1-amine?
3-iodo-N-prop-2-ynylbutan-1-amine has a molecular weight of 237.08 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-prop-2-ynylbutan-1-amine is sourced from PubChem (CID 140987161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).