N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine

C12H25Cl2N — CID 107867089

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine
SMILESCCCCCCCNC(CC)(CCl)CCl
InChIInChI=1S/C12H25Cl2N/c1-3-5-6-7-8-9-15-12(4-2,10-13)11-14/h15H,3-11H2,1-2H3
InChIKeyGUFXZOKKPDKKJL-UHFFFAOYSA-N
MW254.24 g/mol
LogP4.17
Rot. Bonds10

About N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine

N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine (PubChem CID 107867089) has the molecular formula C12H25Cl2N and a molecular weight of 254.24 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine
PubChem CID107867089
Molecular FormulaC12H25Cl2N
Molecular Weight254.24 g/mol
Exact Mass253.14
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine
SMILESCCCCCCCNC(CC)(CCl)CCl
InChIInChI=1S/C12H25Cl2N/c1-3-5-6-7-8-9-15-12(4-2,10-13)11-14/h15H,3-11H2,1-2H3
InChIKeyGUFXZOKKPDKKJL-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 54.17
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

N-(1-chloro-2-methylpropan-2-yl)hexan-1-amine
CID 65026682
N-(2-butoxyethyl)-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867237
N-(2-methylbutan-2-yl)hexadecan-1-amine
CID 20511004
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3-(chloromethyl)pentan-3-amine
CID 104567213
N-tert-butylnonadecan-1-amine
CID 87846739
1-N"-undecylpropane-1,1,1-triamine
CID 54090869
N-(trifluoromethyl)hexadecan-1-amine
CID 158402254
1-(dodecylamino)ethane-1,1-diol
CID 23198053
N-(tribromomethyl)hexadecan-1-amine
CID 175543553
N-tert-butyltetradecan-1-amine;hydrochloride
CID 173037604
(hexadecylamino)-(hexylamino)methanedithiol
CID 176812583
2-(chloromethyl)-2-ethyl-N-heptylbutan-1-amine
CID 106252175

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine (CID 107867089) is N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine is CCCCCCCNC(CC)(CCl)CCl.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine?
The InChIKey is GUFXZOKKPDKKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Cl2N/c1-3-5-6-7-8-9-15-12(4-2,10-13)11-14/h15H,3-11H2,1-2H3.
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine?
N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine has a molecular weight of 254.24 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]heptan-1-amine is sourced from PubChem (CID 107867089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).