2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine

C14H30ClN — CID 106252175

IUPAC2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine
SMILESCCCCCCCNCC(CC)(CC)CCl
InChIInChI=1S/C14H30ClN/c1-4-7-8-9-10-11-16-13-14(5-2,6-3)12-15/h16H,4-13H2,1-3H3
InChIKeyCOOKKNTWFXATAO-UHFFFAOYSA-N
MW247.85 g/mol
LogP4.59
Rot. Bonds11

About 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine

2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine (PubChem CID 106252175) has the molecular formula C14H30ClN and a molecular weight of 247.85 g/mol. Its IUPAC name is 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine
PubChem CID106252175
Molecular FormulaC14H30ClN
Molecular Weight247.85 g/mol
Exact Mass247.21
IUPAC Name2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine
SMILESCCCCCCCNCC(CC)(CC)CCl
InChIInChI=1S/C14H30ClN/c1-4-7-8-9-10-11-16-13-14(5-2,6-3)12-15/h16H,4-13H2,1-3H3
InChIKeyCOOKKNTWFXATAO-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.85
LogP ≤ 54.59
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'}

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Related Compounds

2-ethyl-2-[(nonylamino)methyl]butan-1-ol
CID 114164917
2,2-diethyl-N'-octylpropane-1,3-diamine
CID 115568699
N-(3-chloro-2,2-dimethylpropyl)nonan-1-amine
CID 115363470
2-(chloromethyl)-2-ethyl-N-(3-ethylsulfanylpropyl)butan-1-amine
CID 106252654
2-(hydroxymethyl)-2-[(octadecylamino)methyl]propane-1,3-diol
CID 87300700
2,2-diethyl-N-propylnonan-1-amine
CID 63507422
2-butyl-2-ethyl-N-propyldecan-1-amine
CID 63508776
N-(2,2-difluorobutyl)dodecan-1-amine
CID 159120167
3-[(decylamino)methyl]pentan-3-ol
CID 65111652
N-(chloromethyl)hexadecan-1-amine
CID 157150413
5-(chloromethyl)-5-ethyltetradecane
CID 66036048
5-(chloromethyl)-5-ethyldodecane
CID 66036047

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine?
The IUPAC name of 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine (CID 106252175) is 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine?
The canonical SMILES for 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine is CCCCCCCNCC(CC)(CC)CCl.
What is the InChIKey of 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine?
The InChIKey is COOKKNTWFXATAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30ClN/c1-4-7-8-9-10-11-16-13-14(5-2,6-3)12-15/h16H,4-13H2,1-3H3.
What are the key properties of 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine?
2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine has a molecular weight of 247.85 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine is sourced from PubChem (CID 106252175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).