2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine

C15H21ClN2 — CID 115554998

IUPAC2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1N(CC1CC1)CC1CC1
InChIInChI=1S/C15H21ClN2/c1-10-6-14(17)13(16)7-15(10)18(8-11-2-3-11)9-12-4-5-12/h6-7,11-12H,2-5,8-9,17H2,1H3
InChIKeyPKNSVFKIZMYRPL-UHFFFAOYSA-N
MW264.80 g/mol
LogP3.86
Rot. Bonds5

About 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine

2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine (PubChem CID 115554998) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine
PubChem CID115554998
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1N(CC1CC1)CC1CC1
InChIInChI=1S/C15H21ClN2/c1-10-6-14(17)13(16)7-15(10)18(8-11-2-3-11)9-12-4-5-12/h6-7,11-12H,2-5,8-9,17H2,1H3
InChIKeyPKNSVFKIZMYRPL-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine (CID 115554998) is 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1N(CC1CC1)CC1CC1.
What is the InChIKey of 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine?
The InChIKey is PKNSVFKIZMYRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-10-6-14(17)13(16)7-15(10)18(8-11-2-3-11)9-12-4-5-12/h6-7,11-12H,2-5,8-9,17H2,1H3.
What are the key properties of 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine?
2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine has a molecular weight of 264.80 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N,4-N-bis(cyclopropylmethyl)-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 115554998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).