N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine

C13H28ClNO — CID 62229505

IUPACN-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine
SMILESCCC(C)N(CCCCCCCl)CCOC
InChIInChI=1S/C13H28ClNO/c1-4-13(2)15(11-12-16-3)10-8-6-5-7-9-14/h13H,4-12H2,1-3H3
InChIKeyNWKNZOJICFQTNZ-UHFFFAOYSA-N
MW249.83 g/mol
LogP3.53
Rot. Bonds11

About N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine

N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine (PubChem CID 62229505) has the molecular formula C13H28ClNO and a molecular weight of 249.83 g/mol. Its IUPAC name is N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine
PubChem CID62229505
Molecular FormulaC13H28ClNO
Molecular Weight249.83 g/mol
Exact Mass249.19
IUPAC NameN-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine
SMILESCCC(C)N(CCCCCCCl)CCOC
InChIInChI=1S/C13H28ClNO/c1-4-13(2)15(11-12-16-3)10-8-6-5-7-9-14/h13H,4-12H2,1-3H3
InChIKeyNWKNZOJICFQTNZ-UHFFFAOYSA-N
XLogP3.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.83
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine?
The IUPAC name of N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine (CID 62229505) is N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine.
What is the SMILES notation for N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine?
The canonical SMILES for N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine is CCC(C)N(CCCCCCCl)CCOC.
What is the InChIKey of N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine?
The InChIKey is NWKNZOJICFQTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO/c1-4-13(2)15(11-12-16-3)10-8-6-5-7-9-14/h13H,4-12H2,1-3H3.
What are the key properties of N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine?
N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine has a molecular weight of 249.83 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-chloro-N-(2-methoxyethyl)hexan-1-amine is sourced from PubChem (CID 62229505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).