3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine

C8H13ClN2 — CID 115215629

IUPAC3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
SMILESClCCCNCc1cc[nH]c1
InChIInChI=1S/C8H13ClN2/c9-3-1-4-10-6-8-2-5-11-7-8/h2,5,7,10-11H,1,3-4,6H2
InChIKeyGJWRQIJLMHHIDZ-UHFFFAOYSA-N
MW172.66 g/mol
LogP1.73
Rot. Bonds5

About 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine

3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine (PubChem CID 115215629) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
PubChem CID115215629
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
SMILESClCCCNCc1cc[nH]c1
InChIInChI=1S/C8H13ClN2/c9-3-1-4-10-6-8-2-5-11-7-8/h2,5,7,10-11H,1,3-4,6H2
InChIKeyGJWRQIJLMHHIDZ-UHFFFAOYSA-N
XLogP1.73
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-(cyclopropylmethoxy)-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
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2-pyrrolidin-1-yl-N-(1H-pyrrol-3-ylmethyl)ethanamine
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3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
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4-[(1H-pyrrol-3-ylmethylamino)methyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine (CID 115215629) is 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine is ClCCCNCc1cc[nH]c1.
What is the InChIKey of 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine?
The InChIKey is GJWRQIJLMHHIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c9-3-1-4-10-6-8-2-5-11-7-8/h2,5,7,10-11H,1,3-4,6H2.
What are the key properties of 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine?
3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine has a molecular weight of 172.66 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-pyrrol-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 115215629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).