6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline

C19H23ClF2N4 — CID 123375356

IUPAC6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline
SMILESNc1c(N(N)CC2CC2)ccc(-c2ccc(CNCC(F)F)cc2)c1Cl
InChIInChI=1S/C19H23ClF2N4/c20-18-15(7-8-16(19(18)23)26(24)11-13-1-2-13)14-5-3-12(4-6-14)9-25-10-17(21)22/h3-8,13,17,25H,1-2,9-11,23-24H2
InChIKeyKVLAPXIHPYAMDH-UHFFFAOYSA-N
MW380.87 g/mol
LogP4.03
Rot. Bonds8

About 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline

6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline (PubChem CID 123375356) has the molecular formula C19H23ClF2N4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline.

Molecular Properties

Compound Name6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline
PubChem CID123375356
Molecular FormulaC19H23ClF2N4
Molecular Weight380.87 g/mol
Exact Mass380.16
IUPAC Name6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline
SMILESNc1c(N(N)CC2CC2)ccc(-c2ccc(CNCC(F)F)cc2)c1Cl
InChIInChI=1S/C19H23ClF2N4/c20-18-15(7-8-16(19(18)23)26(24)11-13-1-2-13)14-5-3-12(4-6-14)9-25-10-17(21)22/h3-8,13,17,25H,1-2,9-11,23-24H2
InChIKeyKVLAPXIHPYAMDH-UHFFFAOYSA-N
XLogP4.03
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline?
The IUPAC name of 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline (CID 123375356) is 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline.
What is the SMILES notation for 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline?
The canonical SMILES for 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline is Nc1c(N(N)CC2CC2)ccc(-c2ccc(CNCC(F)F)cc2)c1Cl.
What is the InChIKey of 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline?
The InChIKey is KVLAPXIHPYAMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N4/c20-18-15(7-8-16(19(18)23)26(24)11-13-1-2-13)14-5-3-12(4-6-14)9-25-10-17(21)22/h3-8,13,17,25H,1-2,9-11,23-24H2.
What are the key properties of 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline?
6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline has a molecular weight of 380.87 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline is sourced from PubChem (CID 123375356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).