N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline

C18H32N2 — CID 43398761

IUPACN,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline
SMILESCCCCCC(C)NCc1ccc(N(CC)CC)cc1
InChIInChI=1S/C18H32N2/c1-5-8-9-10-16(4)19-15-17-11-13-18(14-12-17)20(6-2)7-3/h11-14,16,19H,5-10,15H2,1-4H3
InChIKeyAPMZDSHONKVWJU-UHFFFAOYSA-N
MW276.47 g/mol
LogP4.59
Rot. Bonds10

About N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline

N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline (PubChem CID 43398761) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline
PubChem CID43398761
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC NameN,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline
SMILESCCCCCC(C)NCc1ccc(N(CC)CC)cc1
InChIInChI=1S/C18H32N2/c1-5-8-9-10-16(4)19-15-17-11-13-18(14-12-17)20(6-2)7-3/h11-14,16,19H,5-10,15H2,1-4H3
InChIKeyAPMZDSHONKVWJU-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.59
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(diethylamino)phenyl]methylamino]butan-1-ol
CID 78997739
4-[[[(2R)-butan-2-yl]amino]methyl]-N,N-diethylaniline
CID 40649734
4-[(heptan-2-ylamino)methyl]aniline
CID 61465619
N-[(4-propan-2-ylphenyl)methyl]heptan-2-amine
CID 43398775
(2R)-N-benzylheptan-2-amine
CID 14923313
4-N,4-N-diethyl-1-N-heptan-2-ylbenzene-1,4-diamine
CID 43680104
N-[[4-(diethylaminomethyl)phenyl]methyl]hexan-2-amine
CID 43770019
N-[4-[(heptan-2-ylamino)methyl]phenyl]acetamide
CID 43399864
N-benzylnonadecan-2-amine;hydrochloride
CID 173191574
N-[(4-ethoxyphenyl)methyl]octan-2-amine
CID 43220759
N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
CID 17293948
N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
CID 17293965

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline (CID 43398761) is N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline is CCCCCC(C)NCc1ccc(N(CC)CC)cc1.
What is the InChIKey of N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline?
The InChIKey is APMZDSHONKVWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2/c1-5-8-9-10-16(4)19-15-17-11-13-18(14-12-17)20(6-2)7-3/h11-14,16,19H,5-10,15H2,1-4H3.
What are the key properties of N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline?
N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline has a molecular weight of 276.47 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(heptan-2-ylamino)methyl]aniline is sourced from PubChem (CID 43398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).