2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline

C18H29ClN2 — CID 81143682

IUPAC2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)CCN(c1ccc(CNC(C)C)cc1Cl)C1CC1
InChIInChI=1S/C18H29ClN2/c1-13(2)9-10-21(16-6-7-16)18-8-5-15(11-17(18)19)12-20-14(3)4/h5,8,11,13-14,16,20H,6-7,9-10,12H2,1-4H3
InChIKeyBSKCINQDJQIXTK-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.85
Rot. Bonds8

About 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline

2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 81143682) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
PubChem CID81143682
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)CCN(c1ccc(CNC(C)C)cc1Cl)C1CC1
InChIInChI=1S/C18H29ClN2/c1-13(2)9-10-21(16-6-7-16)18-8-5-15(11-17(18)19)12-20-14(3)4/h5,8,11,13-14,16,20H,6-7,9-10,12H2,1-4H3
InChIKeyBSKCINQDJQIXTK-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline
CID 81143671
N-cyclopropyl-2-methyl-4-[(propan-2-ylamino)methyl]-N-propylaniline
CID 62120321
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
CID 64520411
N-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 81147444
2-chloro-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
CID 81149000
4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline
CID 81148121
N-cyclopentyl-N-ethyl-2-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 63553009
3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol
CID 81148728
2-chloro-N-cyclohexyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 81148757
3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol
CID 102864703
3-chloro-N-cyclopropyl-N-(2-methoxyethyl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62293030

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline (CID 81143682) is 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline is CC(C)CCN(c1ccc(CNC(C)C)cc1Cl)C1CC1.
What is the InChIKey of 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is BSKCINQDJQIXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-13(2)9-10-21(16-6-7-16)18-8-5-15(11-17(18)19)12-20-14(3)4/h5,8,11,13-14,16,20H,6-7,9-10,12H2,1-4H3.
What are the key properties of 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline?
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 308.90 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 81143682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).