2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine

C13H28ClNO — CID 106252397

IUPAC2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine
SMILESCCC(CC)(CCl)CNCCOCC(C)C
InChIInChI=1S/C13H28ClNO/c1-5-13(6-2,10-14)11-15-7-8-16-9-12(3)4/h12,15H,5-11H2,1-4H3
InChIKeyOLIBDPGQNZTNFK-UHFFFAOYSA-N
MW249.83 g/mol
LogP3.29
Rot. Bonds10

About 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine

2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine (PubChem CID 106252397) has the molecular formula C13H28ClNO and a molecular weight of 249.83 g/mol. Its IUPAC name is 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine
PubChem CID106252397
Molecular FormulaC13H28ClNO
Molecular Weight249.83 g/mol
Exact Mass249.19
IUPAC Name2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine
SMILESCCC(CC)(CCl)CNCCOCC(C)C
InChIInChI=1S/C13H28ClNO/c1-5-13(6-2,10-14)11-15-7-8-16-9-12(3)4/h12,15H,5-11H2,1-4H3
InChIKeyOLIBDPGQNZTNFK-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
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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Related Compounds

2-chloro-N-[2-(2-methylpropoxy)ethyl]butan-1-amine
CID 106457838
2-ethyl-N-(2-methoxyethyl)-2-methyl-4-(2-methylpropoxy)butan-1-amine
CID 106456931
2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine
CID 106252175
2-methyl-N-[2-[2-(2-methylpropoxy)ethoxy]ethyl]propan-1-amine
CID 106449858
2-ethoxy-N-[2-(2-methylpropoxy)ethyl]propan-1-amine
CID 106452518
N',N'-diethyl-N-[2-(2-methylpropoxy)ethyl]ethane-1,2-diamine
CID 62565030
N-[2-(2-methylpropoxy)ethyl]-3-propoxypropan-1-amine
CID 106452398
2,2-diethyl-4-[2-(2-methoxyethoxy)ethoxy]-N-(2-methoxyethyl)butan-1-amine
CID 104566572
2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine
CID 106252654
2-(aminomethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butanamide
CID 115760321
2,2-diethyl-4-methyl-N-propylpentan-1-amine
CID 62724440
3,3-bis(chloromethyl)-1-propan-2-yloxypentane
CID 79447328

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine?
The IUPAC name of 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine (CID 106252397) is 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine?
The canonical SMILES for 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine is CCC(CC)(CCl)CNCCOCC(C)C.
What is the InChIKey of 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine?
The InChIKey is OLIBDPGQNZTNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO/c1-5-13(6-2,10-14)11-15-7-8-16-9-12(3)4/h12,15H,5-11H2,1-4H3.
What are the key properties of 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine?
2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine has a molecular weight of 249.83 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-ethyl-N-[2-(2-methylpropoxy)ethyl]butan-1-amine is sourced from PubChem (CID 106252397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).