3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline

C18H30Cl2N2 — CID 123209407

IUPAC3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline
SMILESCc1ccc(N(CCCl)CCCl)cc1CC(C)(N)CC(C)C
InChIInChI=1S/C18H30Cl2N2/c1-14(2)12-18(4,21)13-16-11-17(6-5-15(16)3)22(9-7-19)10-8-20/h5-6,11,14H,7-10,12-13,21H2,1-4H3
InChIKeyPUBFUXXNWTYKHY-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.59
Rot. Bonds9

About 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline

3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline (PubChem CID 123209407) has the molecular formula C18H30Cl2N2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline.

Molecular Properties

Compound Name3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline
PubChem CID123209407
Molecular FormulaC18H30Cl2N2
Molecular Weight345.36 g/mol
Exact Mass344.18
IUPAC Name3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline
SMILESCc1ccc(N(CCCl)CCCl)cc1CC(C)(N)CC(C)C
InChIInChI=1S/C18H30Cl2N2/c1-14(2)12-18(4,21)13-16-11-17(6-5-15(16)3)22(9-7-19)10-8-20/h5-6,11,14H,7-10,12-13,21H2,1-4H3
InChIKeyPUBFUXXNWTYKHY-UHFFFAOYSA-N
XLogP4.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
1-[5-(1-fluoroethyl)-2-methylphenyl]-2-methylpropan-2-amine
CID 117299425
CID 140770939
CID 140770939
ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate
CID 102330962
5-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 175096996
3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine
CID 3053406
2-[2,2-bis(bromomethyl)-4-methylpentyl]-1,4-dimethylbenzene
CID 79452952
CID 140770860
CID 140770860
4-methyl-3-[2-methyl-2-[4-(trifluoromethyl)anilino]propyl]-N-propan-2-ylaniline
CID 155249750
(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510982
4-(chloromethyl)-N-ethyl-3-methyl-N-(2-methylpropyl)aniline
CID 63540964

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline?
The IUPAC name of 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline (CID 123209407) is 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline.
What is the SMILES notation for 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline?
The canonical SMILES for 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline is Cc1ccc(N(CCCl)CCCl)cc1CC(C)(N)CC(C)C.
What is the InChIKey of 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline?
The InChIKey is PUBFUXXNWTYKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Cl2N2/c1-14(2)12-18(4,21)13-16-11-17(6-5-15(16)3)22(9-7-19)10-8-20/h5-6,11,14H,7-10,12-13,21H2,1-4H3.
What are the key properties of 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline?
3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline has a molecular weight of 345.36 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2,4-dimethylpentyl)-N,N-bis(2-chloroethyl)-4-methylaniline is sourced from PubChem (CID 123209407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).