4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline

C13H18ClN — CID 62129636

IUPAC4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline
SMILESCc1cc(N(C)CC2CC2)ccc1CCl
InChIInChI=1S/C13H18ClN/c1-10-7-13(6-5-12(10)8-14)15(2)9-11-3-4-11/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyRAFJVWWUNQIOJH-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.58
Rot. Bonds4

About 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline

4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline (PubChem CID 62129636) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline
PubChem CID62129636
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline
SMILESCc1cc(N(C)CC2CC2)ccc1CCl
InChIInChI=1S/C13H18ClN/c1-10-7-13(6-5-12(10)8-14)15(2)9-11-3-4-11/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyRAFJVWWUNQIOJH-UHFFFAOYSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Chlornaphazine
CID 10307
Benzenamine, N,N-bis(2-chloroethyl)-3-methyl-
CID 95113
p-Toluidine, N,N-bis(2-chloroethyl)-
CID 100400
(Cyclopropylmethyl)[4-(diethylamino)benzyl]propylamine
CID 783342
4-tert-Butyl-N,N-bis(2-chloroethyl)aniline
CID 318983
Benzenamine, N-(2-chloroethyl)-N-ethyl-3-methyl-
CID 89754
(Cyclopropylmethyl)[4-(dimethylamino)benzyl]propylamine
CID 782996
Benzeneamine, 4-butyl-N,N-bis(2-chloroethyl)-
CID 152624
N,N-bis(2-chloroethyl)-3,4-dimethylaniline
CID 432489
4-methyl-N,N-bis(2-methylpropyl)aniline
CID 44435946
n,n,3,4-Tetramethylaniline
CID 12595466
o-Tolunitrile, 4-(bis(2-chloroethyl)amino)-
CID 96538

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline?
The IUPAC name of 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline (CID 62129636) is 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline.
What is the SMILES notation for 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline?
The canonical SMILES for 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline is Cc1cc(N(C)CC2CC2)ccc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline?
The InChIKey is RAFJVWWUNQIOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c1-10-7-13(6-5-12(10)8-14)15(2)9-11-3-4-11/h5-7,11H,3-4,8-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline?
4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline has a molecular weight of 223.75 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(cyclopropylmethyl)-N,3-dimethylaniline is sourced from PubChem (CID 62129636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).