N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline

C16H28N2 — CID 62135683

IUPACN-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline
SMILESCCCCN(C)c1ccc(CNC(C)C)c(C)c1
InChIInChI=1S/C16H28N2/c1-6-7-10-18(5)16-9-8-15(14(4)11-16)12-17-13(2)3/h8-9,11,13,17H,6-7,10,12H2,1-5H3
InChIKeyPRTCHKFWOVFDBD-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.73
Rot. Bonds7

About N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline

N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 62135683) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline
PubChem CID62135683
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline
SMILESCCCCN(C)c1ccc(CNC(C)C)c(C)c1
InChIInChI=1S/C16H28N2/c1-6-7-10-18(5)16-9-8-15(14(4)11-16)12-17-13(2)3/h8-9,11,13,17H,6-7,10,12H2,1-5H3
InChIKeyPRTCHKFWOVFDBD-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline (CID 62135683) is N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline is CCCCN(C)c1ccc(CNC(C)C)c(C)c1.
What is the InChIKey of N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is PRTCHKFWOVFDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-6-7-10-18(5)16-9-8-15(14(4)11-16)12-17-13(2)3/h8-9,11,13,17H,6-7,10,12H2,1-5H3.
What are the key properties of N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline?
N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 248.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N,3-dimethyl-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 62135683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).