2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine

C17H26ClN3 — CID 107155595

IUPAC2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine
SMILESCCn1nc(CNCC(Cl)CC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H26ClN3/c1-5-21-16-9-7-6-8-14(16)15(20-21)12-19-11-13(18)10-17(2,3)4/h6-9,13,19H,5,10-12H2,1-4H3
InChIKeyRLZWXTLWQKBLGP-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.19
Rot. Bonds6

About 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine

2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine (PubChem CID 107155595) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine
PubChem CID107155595
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine
SMILESCCn1nc(CNCC(Cl)CC(C)(C)C)c2ccccc21
InChIInChI=1S/C17H26ClN3/c1-5-21-16-9-7-6-8-14(16)15(20-21)12-19-11-13(18)10-17(2,3)4/h6-9,13,19H,5,10-12H2,1-4H3
InChIKeyRLZWXTLWQKBLGP-UHFFFAOYSA-N
XLogP4.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine?
The IUPAC name of 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine (CID 107155595) is 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine.
What is the SMILES notation for 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine?
The canonical SMILES for 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine is CCn1nc(CNCC(Cl)CC(C)(C)C)c2ccccc21.
What is the InChIKey of 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine?
The InChIKey is RLZWXTLWQKBLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-5-21-16-9-7-6-8-14(16)15(20-21)12-19-11-13(18)10-17(2,3)4/h6-9,13,19H,5,10-12H2,1-4H3.
What are the key properties of 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine?
2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine has a molecular weight of 307.87 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethylindazol-3-yl)methyl]-4,4-dimethylpentan-1-amine is sourced from PubChem (CID 107155595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).